In-Silico Structure database (LMISSD)

MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMGP07059AAK
Common Name	LPIP[3'](16:1(9Z)/0:0)
Systematic Name	1-(9Z-hexadecenoyl)-sn-glycero-3-phosphoinositol-3-phosphate
Synonyms	-
Exact Mass	650.2469 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C25H48O15P2
Category	Glycerophospholipids [GP]
Main Class	Glycerophosphoinositol monophosphates [GP07]
Sub Class	Monoacylglycerophosphoinositol monophosphates [GP0705]
PubChem Compound ID (CID)	-
InChIKey	JJWZXVFNPQGBTI-ACDOAQTCSA-N
InChI	InChI=1S/C25H48O15P2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)37-16-18(26)17-3 8-42(35,36)40-25-22(30)20(28)21(29)24(23(25)31)39-41(32,33)34/h7-8,18,20-26,28-3 1H,2-6,9-17H2,1H3,(H,35,36)(H2,32,33,34)/b8-7-/t18-,20?,21?,22?,23?,24-,25+/m1/s 1
SMILES	[C@]([H])(O)(COP(=O)(O)O[C@@H]1C(O)[C@H](OP(O)(=O)O)C(O)C(O)C1O)COC(CCCCCCC/C=CC CCCCC)=O
MS Spectra	-
Status	Active (generated by computational methods)